Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24466
- Core Entity Id
- 30383
- Source Entity Count
- 1
- Preferred Name
- Leucophyllin b
- Name En
- Pubchem Id
- 101938882
- Smiles Canonical
- CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(=O)C2C1(C)C)OC(=O)C)C(=O)C4=C)O)C)O
- Molecular Formula
- C24H32O8
- Molecular Weight
- 448.5120
- Inchikey
- VTMSSXBFBXBFIV-AIWHPTMGSA-N
- Inchi
- InChI=1S/C24H32O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,21+,23+,24+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H](C(=O)[C@@H]2C1(C)C)OC(=O)C)C(=O)C4=C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3582
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Leucophyllin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Leucophyllin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Leucophyllin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
leucophyllin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033008
Npass
NPC253728
Tcmid
12714
Pub Chem
101938882
Tcmbank
TCMBANKIN039385
Etcm Ingredient
Leucophyllin B
Itcmdb Generated
ITX-INGREDIENT-C593DA10FE94
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H32O8/c1-10-13-7-14(27)18-23(6)15(28)8-16(31-11(2)25)22(4,5)19(23)17(29)21(32-12(3)26)24(18,9-13)20(10)30/h13-16,18-19,21,27-28H,1,7-9H2,2-6H3/t13-,14+,15+,16+,18+,19-,21+,23+,24+/m1/s1
Mol Wt
448.5120000000003
Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(=O)C2C1(C)C)OC(=O)C)C(=O)C4=C)O)C)O
Mol Log P
1.3582
In Ch Ikey
VTMSSXBFBXBFIV-AIWHPTMGSA-N
Mol2 Path
/TCM_database/2007_3d_all/12720.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.479
Num Hacceptors
8
Isomeric Smiles
CC(=O)O[C@H]1C[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3([C@H](C(=O)[C@@H]2C1(C)C)OC(=O)C)C(=O)C4=C)O)C)O
Canonical Smiles
CC(=O)OC1CC(C2(C3C(CC4CC3(C(C(=O)C2C1(C)C)OC(=O)C)C(=O)C4=C)O)C)O
Molecular Weight
448.210
Molecular Weight
448.5 g/mol
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Molecular Formula
C24H32O8
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.778
Quantitative Estimate Of Drug Likeness（Qed）
0.479